[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid

C24H26BN3O4 — CID 174143777

IUPAC[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C(=O)NCc1cccc(-c2ccccc2)n1)C(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C24H26BN3O4/c1-17(24(30)28-22(25(31)32)15-18-9-4-2-5-10-18)23(29)26-16-20-13-8-14-21(27-20)19-11-6-3-7-12-19/h2-14,17,22,31-32H,15-16H2,1H3,(H,26,29)(H,28,30)
InChIKeyTZZBWEBGORFUQB-UHFFFAOYSA-N
MW431.30 g/mol
LogP1.74
Rot. Bonds9

About [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid

[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 174143777) has the molecular formula C24H26BN3O4 and a molecular weight of 431.30 g/mol. Its IUPAC name is [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID174143777
Molecular FormulaC24H26BN3O4
Molecular Weight431.30 g/mol
Exact Mass431.20
IUPAC Name[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C(=O)NCc1cccc(-c2ccccc2)n1)C(=O)NC(Cc1ccccc1)B(O)O
InChIInChI=1S/C24H26BN3O4/c1-17(24(30)28-22(25(31)32)15-18-9-4-2-5-10-18)23(29)26-16-20-13-8-14-21(27-20)19-11-6-3-7-12-19/h2-14,17,22,31-32H,15-16H2,1H3,(H,26,29)(H,28,30)
InChIKeyTZZBWEBGORFUQB-UHFFFAOYSA-N
XLogP1.74
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid (CID 174143777) is [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid is CC(C(=O)NCc1cccc(-c2ccccc2)n1)C(=O)NC(Cc1ccccc1)B(O)O.
What is the InChIKey of [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is TZZBWEBGORFUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O4/c1-17(24(30)28-22(25(31)32)15-18-9-4-2-5-10-18)23(29)26-16-20-13-8-14-21(27-20)19-11-6-3-7-12-19/h2-14,17,22,31-32H,15-16H2,1H3,(H,26,29)(H,28,30).
What are the key properties of [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid?
[1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 431.30 g/mol, XLogP of 1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-methyl-3-oxo-3-[(6-phenyl-2-pyridinyl)methylamino]propanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174143777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).